dimethyl (3aS,8bS)-8b-hydroxy-6-methoxy-3a-methyl-1,2-dihydropyrrolo[2,3-b]indole-3,4-dicarboxylate
PubChem CID: 137641429
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| Compound Synonyms | CHEMBL4089450 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (3aS,8bS)-8b-hydroxy-6-methoxy-3a-methyl-1,2-dihydropyrrolo[2,3-b]indole-3,4-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C16H20N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INPXTCCEEXBDDR-HOTGVXAUSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.298 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.245 |
| Compound Name | dimethyl (3aS,8bS)-8b-hydroxy-6-methoxy-3a-methyl-1,2-dihydropyrrolo[2,3-b]indole-3,4-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.132 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2717328000000006 |
| Inchi | InChI=1S/C16H20N2O6/c1-15-16(21,7-8-17(15)13(19)23-3)11-6-5-10(22-2)9-12(11)18(15)14(20)24-4/h5-6,9,21H,7-8H2,1-4H3/t15-,16-/m0/s1 |
| Smiles | C[C@]12[C@](CCN1C(=O)OC)(C3=C(N2C(=O)OC)C=C(C=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients